[(1-{[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine

• ChemBase ID: 608491
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)13-18-14-26(23-22-18)12-15-6-9-25(10-7-15)20(27)17-4-3-16-5-8-21-19(16)11-17/h3-5,8,11,14-15,21H,6-7,9-10,12-13H2,1-2H3
• InChIKey: LCPGESKWGKKZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
• IUPAC Traditional name: [(1-{[1-(1H-indole-6-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]dimethylamine
• Synonyms: 1-(1-{[1-(1H-indol-6-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.057146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.319596
• LogD (pH = 7.4): 1.5966722
• Log P: 1.7103363
• Molar Refractivity: 117.6362 cm^3
• Polarizability: 41.18007 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.47
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5